REMARK Name = BDB061473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.048 -1.613 1.042 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -2.602 -1.650 0.485 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -2.363 -1.290 -0.670 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -1.603 -2.158 1.280 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.844 -1.483 1.188 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -0.951 -3.468 0.938 0.00 0.00 +0.159 C ATOM 7 C LIG 1 0.520 -3.166 0.535 0.00 0.00 +0.237 C ATOM 8 O LIG 1 0.818 -2.064 0.063 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 1.480 -4.138 0.718 0.00 0.00 -0.288 N ATOM 10 C LIG 1 2.822 -3.957 0.145 0.00 0.00 +0.162 C ATOM 11 C LIG 1 3.682 -5.008 0.854 0.00 0.00 +0.033 C ATOM 12 C LIG 1 2.928 -5.300 2.141 0.00 0.00 +0.021 C ATOM 13 C LIG 1 2.803 -4.194 -1.380 0.00 0.00 +0.234 C ATOM 14 O LIG 1 1.856 -4.745 -1.946 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 3.881 -3.828 -2.135 0.00 0.00 -0.302 N ATOM 16 H LIG 1 3.732 -3.949 -3.136 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 5.140 -3.187 -1.750 0.00 0.00 +0.159 C ATOM 18 C LIG 1 5.540 -2.185 -2.859 0.00 0.00 +0.234 C ATOM 19 O LIG 1 5.086 -2.292 -4.002 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 6.488 -1.230 -2.625 0.00 0.00 -0.302 N ATOM 21 H LIG 1 6.598 -0.608 -3.429 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 6.921 -0.632 -1.347 0.00 0.00 +0.169 C ATOM 23 C LIG 1 6.786 0.902 -1.506 0.00 0.00 +0.234 C ATOM 24 O LIG 1 6.723 1.404 -2.632 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 6.722 1.714 -0.413 0.00 0.00 -0.302 N ATOM 26 H LIG 1 6.756 2.708 -0.648 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 6.612 1.394 1.004 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.633 2.250 1.862 0.00 0.00 +0.234 C ATOM 29 O LIG 1 5.754 2.270 3.092 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.541 2.877 1.351 0.00 0.00 -0.305 N ATOM 31 H LIG 1 4.065 3.443 2.046 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 4.090 3.091 -0.018 0.00 0.00 +0.200 C ATOM 33 C LIG 1 4.812 4.303 -0.614 0.00 0.00 +0.231 C ATOM 34 O LIG 1 6.045 4.386 -0.585 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 4.113 5.322 -1.188 0.00 0.00 -0.305 N ATOM 36 H LIG 1 4.714 6.085 -1.474 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 2.685 5.595 -1.091 0.00 0.00 +0.200 C ATOM 38 C LIG 1 2.389 6.265 0.259 0.00 0.00 +0.231 C ATOM 39 O LIG 1 2.782 5.771 1.320 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 1.738 7.467 0.301 0.00 0.00 -0.302 N ATOM 41 H LIG 1 1.470 7.721 1.246 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 1.000 8.108 -0.799 0.00 0.00 +0.168 C ATOM 43 C LIG 1 -0.113 9.034 -0.288 0.00 0.00 +0.101 C ATOM 44 S LIG 1 -1.369 8.194 0.750 0.00 0.00 -0.149 S ATOM 45 C LIG 1 -2.132 7.106 -0.508 0.00 0.00 +0.164 C ATOM 46 C LIG 1 -1.722 5.663 -0.267 0.00 0.00 +0.223 C ATOM 47 O LIG 1 -0.544 5.313 -0.425 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 -2.606 4.705 0.127 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -2.183 3.785 0.085 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -4.075 4.697 0.258 0.00 0.00 +0.163 C ATOM 51 C LIG 1 -4.682 4.797 -1.152 0.00 0.00 +0.234 C ATOM 52 O LIG 1 -4.484 5.783 -1.872 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -5.417 3.778 -1.675 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -5.572 3.902 -2.667 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 -5.806 2.479 -1.095 0.00 0.00 +0.159 C ATOM 56 C LIG 1 -4.593 1.511 -1.299 0.00 0.00 +0.234 C ATOM 57 O LIG 1 -3.443 1.981 -1.259 0.00 0.00 -0.274 OA ATOM 58 N LIG 1 -4.650 0.156 -1.376 0.00 0.00 -0.302 N ATOM 59 H LIG 1 -3.709 -0.234 -1.488 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 -5.737 -0.808 -1.582 0.00 0.00 +0.159 C ATOM 61 C LIG 1 -5.376 -2.236 -1.060 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -5.715 -3.257 -1.673 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.472 -5.185 1.720 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.870 -2.468 0.183 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -4.706 -3.459 0.301 0.00 0.00 +0.150 HD ENDROOT BRANCH 42 66 ATOM 66 C LIG 1 1.936 8.967 -1.672 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.615 9.369 -2.788 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 3.113 9.354 -1.103 0.00 0.00 -0.328 N ATOM 69 H LIG 1 3.755 9.903 -1.662 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 3.436 8.964 -0.222 0.00 0.00 +0.145 HD ENDBRANCH 42 66 BRANCH 60 71 ATOM 71 C LIG 1 -6.096 -0.860 -3.086 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 -7.591 -0.963 -3.438 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 -8.267 -2.322 -3.258 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 -8.363 -2.754 -1.875 0.00 0.00 -0.356 N ATOM 75 H LIG 1 -7.557 -3.334 -1.628 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 -8.919 -2.066 -0.860 0.00 0.00 +0.188 C ATOM 77 N LIG 1 -8.546 -2.169 0.365 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 -7.795 -2.862 0.417 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 -9.925 -1.234 -1.178 0.00 0.00 -0.370 N ATOM 80 H LIG 1 -10.602 -1.662 -1.796 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 -10.380 -0.918 -0.328 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 60 71 BRANCH 55 82 ATOM 82 C LIG 1 -7.180 2.099 -1.658 0.00 0.00 +0.034 C BRANCH 82 83 ATOM 83 C LIG 1 -8.280 3.162 -1.404 0.00 0.00 -0.015 C ATOM 84 C LIG 1 -9.595 2.491 -0.994 0.00 0.00 +0.007 C ATOM 85 C LIG 1 -8.533 4.039 -2.633 0.00 0.00 +0.007 C ENDBRANCH 82 83 ENDBRANCH 55 82 BRANCH 50 86 ATOM 86 C LIG 1 -4.651 5.725 1.238 0.00 0.00 +0.067 C BRANCH 86 87 ATOM 87 C LIG 1 -6.099 5.471 1.597 0.00 0.00 -0.045 A ATOM 88 C LIG 1 -6.449 4.452 2.495 0.00 0.00 +0.007 A ATOM 89 C LIG 1 -7.789 4.237 2.835 0.00 0.00 +0.045 A ATOM 90 C LIG 1 -8.776 5.041 2.274 0.00 0.00 +0.117 A ATOM 91 C LIG 1 -8.448 6.050 1.377 0.00 0.00 +0.045 A ATOM 92 C LIG 1 -7.111 6.264 1.035 0.00 0.00 +0.007 A BRANCH 90 93 ATOM 93 O LIG 1 -10.094 4.865 2.577 0.00 0.00 -0.507 OA ATOM 94 H LIG 1 -10.171 4.178 3.260 0.00 0.00 +0.292 HD ENDBRANCH 90 93 ENDBRANCH 86 87 ENDBRANCH 50 86 BRANCH 27 95 ATOM 95 C LIG 1 8.005 1.391 1.667 0.00 0.00 +0.033 C BRANCH 95 96 ATOM 96 C LIG 1 8.709 2.755 1.635 0.00 0.00 +0.023 C BRANCH 96 97 ATOM 97 C LIG 1 10.078 2.673 2.312 0.00 0.00 +0.115 C BRANCH 97 98 ATOM 98 N LIG 1 10.725 3.972 2.298 0.00 0.00 -0.356 N ATOM 99 H LIG 1 10.654 4.421 1.390 0.00 0.00 +0.162 HD BRANCH 98 100 ATOM 100 C LIG 1 11.922 4.214 2.870 0.00 0.00 +0.188 C ATOM 101 N LIG 1 12.554 3.512 3.736 0.00 0.00 -0.269 NA ATOM 102 H LIG 1 12.005 2.681 3.960 0.00 0.00 +0.190 HD BRANCH 100 103 ATOM 103 N LIG 1 12.453 5.374 2.442 0.00 0.00 -0.370 N ATOM 104 H LIG 1 13.264 5.595 3.014 0.00 0.00 +0.159 HD ATOM 105 H LIG 1 11.782 6.133 2.480 0.00 0.00 +0.159 HD ENDBRANCH 100 103 ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 27 95 BRANCH 22 106 ATOM 106 C LIG 1 8.316 -1.145 -0.975 0.00 0.00 +0.152 C BRANCH 106 107 ATOM 107 C LIG 1 9.493 -0.317 -1.434 0.00 0.00 +0.307 C ATOM 108 O LIG 1 9.550 0.902 -1.410 0.00 0.00 -0.251 OA BRANCH 107 109 ATOM 109 O LIG 1 10.568 -1.063 -1.783 0.00 0.00 -0.481 OA ATOM 110 H LIG 1 10.451 -2.031 -1.748 0.00 0.00 +0.295 HD ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 22 106 BRANCH 17 111 ATOM 111 C LIG 1 6.236 -4.246 -1.526 0.00 0.00 +0.032 C BRANCH 111 112 ATOM 112 C LIG 1 6.693 -4.967 -2.804 0.00 0.00 +0.003 C BRANCH 112 113 ATOM 113 C LIG 1 7.783 -6.000 -2.494 0.00 0.00 +0.015 C BRANCH 113 114 ATOM 114 C LIG 1 8.214 -6.816 -3.718 0.00 0.00 +0.077 C BRANCH 114 115 ATOM 115 N LIG 1 8.859 -6.009 -4.745 0.00 0.00 -0.330 NA ATOM 116 H LIG 1 8.206 -5.314 -5.110 0.00 0.00 +0.118 HD ATOM 117 H LIG 1 9.644 -5.497 -4.352 0.00 0.00 +0.118 HD ENDBRANCH 114 115 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 17 111 BRANCH 6 118 ATOM 118 C LIG 1 -1.687 -4.269 -0.151 0.00 0.00 +0.033 C BRANCH 118 119 ATOM 119 C LIG 1 -1.376 -5.765 -0.270 0.00 0.00 +0.023 C BRANCH 119 120 ATOM 120 C LIG 1 -1.772 -6.560 0.974 0.00 0.00 +0.115 C BRANCH 120 121 ATOM 121 N LIG 1 -1.595 -7.988 0.730 0.00 0.00 -0.356 N ATOM 122 H LIG 1 -2.205 -8.287 -0.028 0.00 0.00 +0.162 HD BRANCH 121 123 ATOM 123 C LIG 1 -1.582 -8.870 1.755 0.00 0.00 +0.188 C ATOM 124 N LIG 1 -2.291 -9.936 1.822 0.00 0.00 -0.269 NA ATOM 125 H LIG 1 -2.893 -10.009 0.999 0.00 0.00 +0.190 HD BRANCH 123 126 ATOM 126 N LIG 1 -0.708 -8.594 2.741 0.00 0.00 -0.370 N ATOM 127 H LIG 1 0.203 -8.366 2.367 0.00 0.00 +0.159 HD ATOM 128 H LIG 1 -0.643 -9.405 3.346 0.00 0.00 +0.159 HD ENDBRANCH 123 126 ENDBRANCH 121 123 ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 6 118 BRANCH 1 129 ATOM 129 C LIG 1 -4.236 -1.901 2.547 0.00 0.00 +0.067 C BRANCH 129 133 ATOM 130 C LIG 1 -1.780 -5.516 5.081 0.00 0.00 +0.044 C ATOM 131 C LIG 1 -2.947 -5.085 4.244 0.00 0.00 -0.050 A ATOM 132 C LIG 1 -3.040 -3.764 3.781 0.00 0.00 +0.007 A ATOM 133 C LIG 1 -4.140 -3.338 3.023 0.00 0.00 -0.045 A ATOM 134 C LIG 1 -5.179 -4.248 2.776 0.00 0.00 +0.004 A ATOM 135 C LIG 1 -5.096 -5.562 3.236 0.00 0.00 +0.001 A ATOM 136 C LIG 1 -3.984 -5.979 3.966 0.00 0.00 +0.003 A ENDBRANCH 129 133 ENDBRANCH 1 129 TORSDOF 34